(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C28H28N2O7S2 — CID 51049500

IUPAC(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2)C(=O)O)cc1
InChIInChI=1S/C28H28N2O7S2/c1-19-10-16-22(17-11-19)38(33,34)29-25(28(31)32)18-20-12-14-21(15-13-20)37-39(35,36)27-9-5-6-23-24(27)7-4-8-26(23)30(2)3/h4-17,25,29H,18H2,1-3H3,(H,31,32)/t25-/m0/s1
InChIKeyMNLYIWCDLXFHQW-VWLOTQADSA-N
MW568.67 g/mol
LogP3.96
Rot. Bonds10

About (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 51049500) has the molecular formula C28H28N2O7S2 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID51049500
Molecular FormulaC28H28N2O7S2
Molecular Weight568.67 g/mol
Exact Mass568.13
IUPAC Name(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2)C(=O)O)cc1
InChIInChI=1S/C28H28N2O7S2/c1-19-10-16-22(17-11-19)38(33,34)29-25(28(31)32)18-20-12-14-21(15-13-20)37-39(35,36)27-9-5-6-23-24(27)7-4-8-26(23)30(2)3/h4-17,25,29H,18H2,1-3H3,(H,31,32)/t25-/m0/s1
InChIKeyMNLYIWCDLXFHQW-VWLOTQADSA-N
XLogP3.96
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 51049500) is (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is MNLYIWCDLXFHQW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O7S2/c1-19-10-16-22(17-11-19)38(33,34)29-25(28(31)32)18-20-12-14-21(15-13-20)37-39(35,36)27-9-5-6-23-24(27)7-4-8-26(23)30(2)3/h4-17,25,29H,18H2,1-3H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 568.67 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 51049500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).